Molecule

ID:27846

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂S
Molecular Mass
277.3421
Exact Mass
277.08849774
Charge
0
InChI
InChI=1S/C13H15N3O2S/c1-4-7-16-12(14-15-13(16)19)9-5-6-10(17-2)11(8-9)18-3/h4-6,8H,1,7H2,2-3H3,(H,15,19)
InChIKey
JCRDSESGVZXDSC-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1ccc(c(c1)OC)OC
Isomeric Smiles
n1(c(nnc1S)c1cc(c(cc1)OC)OC)CC=C
Calculated Properties
JChem
Acid pKa
7.787876
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3339226
LogD (pH = 7.4)
2.1937196
Log P
2.336135
Molar Refractivity
88.7995
Polarizability
29.915243
Polar Surface Area
49.17
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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